2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

C16H14N4O3S — CID 118717504

IUPAC2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c21-13(8-24-9-14(22)23)18-11-5-3-10(4-6-11)15-19-12-2-1-7-17-16(12)20-15/h1-7H,8-9H2,(H,18,21)(H,22,23)(H,17,19,20)
InChIKeyDZEOFTATUHWECW-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 118717504) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID118717504
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c21-13(8-24-9-14(22)23)18-11-5-3-10(4-6-11)15-19-12-2-1-7-17-16(12)20-15/h1-7H,8-9H2,(H,18,21)(H,22,23)(H,17,19,20)
InChIKeyDZEOFTATUHWECW-UHFFFAOYSA-N
XLogP2.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 118717504) is 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1.
What is the InChIKey of 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DZEOFTATUHWECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-13(8-24-9-14(22)23)18-11-5-3-10(4-6-11)15-19-12-2-1-7-17-16(12)20-15/h1-7H,8-9H2,(H,18,21)(H,22,23)(H,17,19,20).
What are the key properties of 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 342.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 118717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).